CID 166076846

C22H17BClFN4O2 — CID 166076846

IUPAC—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(N)c(/C=N/C)c2)cc1Cl
InChIInChI=1S/C22H17BClFN4O2/c1-27-10-14-7-12(4-5-19(14)26)13-8-17(24)16(18(25)9-13)11-29-21(30)15-3-2-6-28-20(15)22(29,23)31/h2-10,31H,11,26H2,1H3/b27-10+
InChIKeyGSPPXOORPRKKNS-YPXUMCKCSA-N
MW434.67 g/mol
LogP3.10
Rot. Bonds4

About CID 166076846

CID 166076846 (PubChem CID 166076846) has the molecular formula C22H17BClFN4O2 and a molecular weight of 434.67 g/mol.

Molecular Properties

Compound NameCID 166076846
PubChem CID166076846
Molecular FormulaC22H17BClFN4O2
Molecular Weight434.67 g/mol
Exact Mass434.11
IUPAC Name—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(N)c(/C=N/C)c2)cc1Cl
InChIInChI=1S/C22H17BClFN4O2/c1-27-10-14-7-12(4-5-19(14)26)13-8-17(24)16(18(25)9-13)11-29-21(30)15-3-2-6-28-20(15)22(29,23)31/h2-10,31H,11,26H2,1H3/b27-10+
InChIKeyGSPPXOORPRKKNS-YPXUMCKCSA-N
XLogP3.10
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.67
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166076846?
The IUPAC name of CID 166076846 (CID 166076846) is not available.
What is the SMILES notation for CID 166076846?
The canonical SMILES for CID 166076846 is [B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(N)c(/C=N/C)c2)cc1Cl.
What is the InChIKey of CID 166076846?
The InChIKey is GSPPXOORPRKKNS-YPXUMCKCSA-N. The full InChI is InChI=1S/C22H17BClFN4O2/c1-27-10-14-7-12(4-5-19(14)26)13-8-17(24)16(18(25)9-13)11-29-21(30)15-3-2-6-28-20(15)22(29,23)31/h2-10,31H,11,26H2,1H3/b27-10+.
What are the key properties of CID 166076846?
CID 166076846 has a molecular weight of 434.67 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166076846 is sourced from PubChem (CID 166076846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).